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Journal of Molecular Graphics & Modelling|October 20, 2026
Binding roles of major components and new inhibitor from Andrographis paniculata targeting SARS-CoV-2 main protease using molecular dynamics simulations, density functional theory, and in vitro studyAunlika Chimprasit, Nopawit Khamto, Sathid Aimjongjun, et al.Journal of Molecular Graphics & Modelling|October 15, 2026
Atomistic simulation of blood-brain barrier permeability of propolis-derived natural compoundsVipul Kumar, Sunil C Kaul, Renu Wadhwa, et al.Journal of Molecular Graphics & Modelling|October 19, 2026
GeoSeq-EGNN: A geometry-sequence fused equivariant graph neural network for predicting short linear motifs within intrinsically disordered regionsJun Zhang, Jinming Zhang, Liting Zheng, et al.Journal of Molecular Graphics & Modelling|October 20, 2026
First-principles predictions of Co/V-doped MoS2 for alkali metal ion storage: Electronic structure modulation and electrochemical performanceYuda Lin, Ziqing Lin, Huidan Lin, et al.Journal of Molecular Graphics & Modelling|October 15, 2026
Workflow-dependent conformational landscape fragmentation and quantitative failure modes in 3D molecular embedding of 33,715 bioactive compoundsAlexandra Farcaş, Lorentz JäntschiJournal of Molecular Graphics & Modelling|October 18, 2026
Pharmacophore modelling-based screening of natural allosteric EGFR inhibitors using molecular docking, DFT, and molecular dynamics simulationsFatima Munir, Muhammad Bilal Amir, Kashif Hussain, et al.Journal of Molecular Graphics & Modelling|October 29, 2026
Pose-recovery-qualified multi-conformer, multi-seed docking prioritizes GalA2 as a structural hypothesis for human N-terminal maltase-glucoamylaseNivea Mabel, Leonardo Batista, Janaina M Lima, et al.Journal of Molecular Graphics & Modelling|October 30, 2026
The conformational landscape of dengue NS2B-NS3 protease is modulated by ligand stereochemistry: An integrated molecular dynamics, Markov state modeling, and explainable AI studyFarkad Bantun, Navaneet Chaturvedi, Naif A Jalal, et al.Journal of Molecular Graphics & Modelling|October 31, 2026
Agreement and ranking stability across molecular docking workflows: a controlled reproducibility case study in hepatocellular carcinomaAbdulvahap PınarJournal of Molecular Graphics & Modelling|October 27, 2026
Structural determinants of hydrogen peroxide tolerance in plant peroxidases: Distinct H2O2 accommodation and electrostatic profilesJohn J CastilloPageof 407